2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

C17H23F3N2O3 — CID 46125686

IUPAC2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCOCCC/N=C(/NC(=O)c1cccc(C(F)(F)F)c1)OCC(C)C
InChIInChI=1S/C17H23F3N2O3/c1-12(2)11-25-16(21-8-5-9-24-3)22-15(23)13-6-4-7-14(10-13)17(18,19)20/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,21,22,23)
InChIKeyZUUGXMQWOQBDBF-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.50
Rot. Bonds7

About 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (PubChem CID 46125686) has the molecular formula C17H23F3N2O3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.

Molecular Properties

Compound Name2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
PubChem CID46125686
Molecular FormulaC17H23F3N2O3
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCOCCC/N=C(/NC(=O)c1cccc(C(F)(F)F)c1)OCC(C)C
InChIInChI=1S/C17H23F3N2O3/c1-12(2)11-25-16(21-8-5-9-24-3)22-15(23)13-6-4-7-14(10-13)17(18,19)20/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,21,22,23)
InChIKeyZUUGXMQWOQBDBF-UHFFFAOYSA-N
XLogP3.50
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The IUPAC name of 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (CID 46125686) is 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.
What is the SMILES notation for 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The canonical SMILES for 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is COCCC/N=C(/NC(=O)c1cccc(C(F)(F)F)c1)OCC(C)C.
What is the InChIKey of 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The InChIKey is ZUUGXMQWOQBDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3/c1-12(2)11-25-16(21-8-5-9-24-3)22-15(23)13-6-4-7-14(10-13)17(18,19)20/h4,6-7,10,12H,5,8-9,11H2,1-3H3,(H,21,22,23).
What are the key properties of 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate has a molecular weight of 360.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N'-(3-methoxypropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is sourced from PubChem (CID 46125686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).